Related papers: First-principles study of native point defects in …
Among the family of topological superconductors derived from {\BiSe}, $\mathrm{Cu}_x(\mathrm{PbSe})_{5}(\mathrm{Bi}_{2}\mathrm{Se}_{3})_{6}$ is unique in its surface termination of a single quintuple layer (QL) of the topological insulator…
Nb doped SrTiO3, the first discovered two-gap superconductor, is shown to be the most unconventional one of the known multiband superconductors, since the smaller of the two superconducting gaps follows a non BCS temperature dependence.…
We perform hybrid-density functional calculations to investigate the charged defect formation energy of native point defects in $Mg_2 Si$, $Mg_2 Sn$, and their solid solutions. The band gap correction by hybrid-density functional is found…
Bismuth selenide (Bi2Se3) is a good topological insulator (TI) with its surface band Dirac point inside the bulk bandgap. However, Bi2Se3 films grown by molecular beam epitaxy (MBE) often require tuning of Fermi level near the Dirac point…
Bi$_2$Se$_3$ nanoribbons, grown by catalyst-free Physical Vapour Deposition, have been used to fabricate high quality Josephson junctions with Al superconducting electrodes. The conductance spectra (dI/dV) of the junctions show clear…
The presence of defects in the narrow-gap semiconductors GaSb and InSb affects their dopability and hence applicability for a range of optoelectronic applications. Here, we report hybrid density functional theory based calculations of the…
The family of atomically thin magnets holds great promise for a number of prospective applications in magneto-optoelectronics, with CrI$_3$ arguably being its most prototypical member. However, the formation of defects in this system…
Three-dimensional (3-D) topological insulators (TI) are characterized by the presence of metallic surface states and a bulk band gap. Recently theoretical and experimental studies have shown an induced gap in the surface state bands of TI…
The electronic density of state and optical properties of the SI methane hydrates with three different configurations are calculated by first-principle, including (abbreviated as cI, similarly hereinafter), each cage is fully filled with…
First-principles calculations have been conducted to study the structural, vibrational and dielectric properties of {\beta}-Si3N4. Calculations of the zone-center optical-mode frequencies (including LO-TO splittings), Born effective charge…
Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS$_2$ monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional…
Two-dimensional Na$_3$Bi is a dual topological insulator protected by time-reversal and mirror symmetry, resulting in a promising platform for devices design. However, in reality, the design of topological devices is hindered by a…
We report using density functional theory (DFT), the ground-state properties of the recently synthesized and characterized Sr$_3$[C$_2$N]$_2$ crystal. The nearly colorless, centrosymmetric Sr$_3$[C$_2$N]$_2$ crystallizes in a monoclinic…
First-principles calculations reveal that the adsorption of representative first-row atoms with different electronegativity, such as lithium (Li), carbon (C) and fluorine (F), on zigzag single-walled boron nitride nanotubes (BNNTs) exhibits…
Amorphous aluminum oxide Al$_2$O$_3$ (a-Al$_2$O$_3$) layers grown by various deposition techniques contain a significant density of negative charges. In spite of several experimental and theoretical studies, the origin of these charges…
Proximity-effect-induced superconductivity was studied in epitaxial topological insulator Bi2Se3 thin films grown on superconducting NbSe2 single crystals. A point contact spectroscopy (PCS) method was used at low temperatures down to 40…
This paper reviews and summarizes the recent first-principles theoretical studies of the structural stability, electronic structure, optical and magnetic properties of nonmetal-doped TiO$_2$. The first section presents a comparison study of…
The results of ultra-high vacuum low-temperature scanning-tunneling microscopy (STM) and spectroscopy (STS) of atomically clean (111) surface of the topological insulator Bi$_2$Se$_3$ are presented. We observed several types of new…
We use first-principles simulations to investigate the topological properties of Bi$_2$Se$_3$ thin films deposited on amorphous SiO2, Bi$_2$Se$_3$/a-SiO$_2$, which is a promising substrate for topological insulator (TI) based device…
The realization of $p$-type doping in wide-band-gap oxide semiconductors remains a major challenge, particularly in $\beta-Ga_2O_3$ where nitrogen has long been considered a potential acceptor dopant but has consistently failed to produce…